LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for TATB system

units           real

atom_style      charge
read_data       data.tatb
Reading data file ...
  triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  384 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff control.reax_c.tatb
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reaxff

variable eb      equal c_reax[1]
variable ea      equal c_reax[2]
variable elp     equal c_reax[3]
variable emol    equal c_reax[4]
variable ev      equal c_reax[5]
variable epen    equal c_reax[6]
variable ecoa    equal c_reax[7]
variable ehb     equal c_reax[8]
variable et      equal c_reax[9]
variable eco     equal c_reax[10]
variable ew      equal c_reax[11]
variable ep      equal c_reax[12]
variable efi     equal c_reax[13]
variable eqeq    equal c_reax[14]

neighbor        2.5 bin
neigh_modify    delay 0 every 5 check no

fix             1 all nve
fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
fix             4 all reaxff/bonds 5 bonds.reaxff
compute         bonds all reaxff/atom bonds yes
variable nqeq   equal f_2

# dumps out the local bond information
dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3]

# dumps out the peratom bond information
dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*]

thermo          5
thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq

timestep        0.0625

#dump           1 all custom 100 dump.reaxff.tatb id type q x y z

#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

fix             3 all reaxff/species 1 5 5 species.tatb

run             25

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 5 4 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 148.7 | 148.7 | 148.7 Mbytes
   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
         0   0             -44760.998     -44760.998      7827.7886     -61120.591      486.4378       4.7236377      0              1574.1033      20.788929     -279.51642     -1556.4696      252.57147     -655.84699      18862.412     -8740.6392      0              6391.0272      31.5         
         5   0.61603945    -44761.698     -44760.994      8934.6263     -61118.769      486.81263      4.7234094      0              1573.9241      20.768834     -278.24084     -1557.6713      252.64377     -655.74435      18859.379     -8738.1931      0              6388.6691      10.5         
        10   2.3525551     -44763.227     -44760.541      12288.607     -61113.174      487.82738      4.7226863      0              1573.411       20.705939     -274.50358     -1560.7569      252.85309     -655.44063      18850.391     -8730.9689      0              6381.7066      8.5          
        15   4.9013324     -44766.36      -44760.764      17716.909     -61103.434      489.14721      4.7213644      0              1572.6349      20.593139     -268.56848     -1566.3829      252.95174     -654.96611      18835.777     -8719.2637      0              6370.4299      9            
        20   7.8294652     -44769.686     -44760.747      25205.631     -61089.006      490.21313      4.719302       0              1571.7022      20.420943     -260.85565     -1573.7378      253.3539      -654.31623      18816.07      -8703.4897      0              6355.241       10           
        25   10.697902     -44772.904     -44760.691      34232.78      -61069.308      490.25885      4.7163736      0              1570.7397      20.181346     -251.91378     -1582.3261      253.82253     -653.53184      18791.975     -8684.364       0              6336.8448      10           
Loop time of 1.24712 on 1 procs for 25 steps with 384 atoms

Performance: 0.108 ns/day, 221.710 hours/ns, 20.046 timesteps/s, 7.698 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.87392    | 0.87392    | 0.87392    |   0.0 | 70.07
Neigh   | 0.1672     | 0.1672     | 0.1672     |   0.0 | 13.41
Comm    | 0.0010267  | 0.0010267  | 0.0010267  |   0.0 |  0.08
Output  | 0.0031358  | 0.0031358  | 0.0031358  |   0.0 |  0.25
Modify  | 0.20171    | 0.20171    | 0.20171    |   0.0 | 16.17
Other   |            | 0.0001369  |            |       |  0.01

Nlocal:            384 ave         384 max         384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7559 ave        7559 max        7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         286828 ave      286828 max      286828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286828
Ave neighs/atom = 746.94792
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:01
